MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02256974

Type: Neutral
Formula: C₁₆H₁₇NS₂

SMILES:

S(Cc1ccccc1)C(SCc1ccccc1)=NC

InChI:

InChI=1/C16H17NS2/c1-17-16(18-12-14-8-4-2-5-9-14)19-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8813 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -5.64814	SlogP: 5.3718	Reactive groups: 0

Topological Properties
Globularity: 0.0898069	Sterimol/B1: 2.37357	Sterimol/B2: 3.6428	Sterimol/B3: 3.68696
Sterimol/B4: 8.25725	Sterimol/L: 16.4866

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 345.407	Negative charged surface: 217.439	Volume: 289.125
Hydrophobic surface: 503.012	Hydrophilic surface: 59.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.